3-(bromomethyl)hexoxymethylbenzene

C14H21BrO — CID 130537467

IUPAC3-(bromomethyl)hexoxymethylbenzene
SMILESCCCC(CBr)CCOCc1ccccc1
InChIInChI=1S/C14H21BrO/c1-2-6-13(11-15)9-10-16-12-14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3
InChIKeyUGPXISCILHLADO-UHFFFAOYSA-N
MW285.22 g/mol
LogP4.40
Rot. Bonds8

About 3-(bromomethyl)hexoxymethylbenzene

3-(bromomethyl)hexoxymethylbenzene (PubChem CID 130537467) has the molecular formula C14H21BrO and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-(bromomethyl)hexoxymethylbenzene.

Molecular Properties

Compound Name3-(bromomethyl)hexoxymethylbenzene
PubChem CID130537467
Molecular FormulaC14H21BrO
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name3-(bromomethyl)hexoxymethylbenzene
SMILESCCCC(CBr)CCOCc1ccccc1
InChIInChI=1S/C14H21BrO/c1-2-6-13(11-15)9-10-16-12-14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3
InChIKeyUGPXISCILHLADO-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

butoxymethylbenzene;ethane
CID 145341806
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 153014245
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
N-methyl-2-(phenylmethoxymethyl)pentan-1-amine
CID 102940428
4-(bromomethyl)hept-6-enoxymethylbenzene
CID 131093267
ethane;phenylmethoxymethylbenzene
CID 90943549
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
3-(phenylmethoxymethyl)hexanoic acid
CID 174921830
lithium;butoxymethylbenzene;hydride
CID 175482454
3-(bromomethyl)-1-(2-methylpropoxy)hexane
CID 106459617

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)hexoxymethylbenzene?
The IUPAC name of 3-(bromomethyl)hexoxymethylbenzene (CID 130537467) is 3-(bromomethyl)hexoxymethylbenzene.
What is the SMILES notation for 3-(bromomethyl)hexoxymethylbenzene?
The canonical SMILES for 3-(bromomethyl)hexoxymethylbenzene is CCCC(CBr)CCOCc1ccccc1.
What is the InChIKey of 3-(bromomethyl)hexoxymethylbenzene?
The InChIKey is UGPXISCILHLADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-2-6-13(11-15)9-10-16-12-14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3.
What are the key properties of 3-(bromomethyl)hexoxymethylbenzene?
3-(bromomethyl)hexoxymethylbenzene has a molecular weight of 285.22 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)hexoxymethylbenzene is sourced from PubChem (CID 130537467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).